PubChemLite - 1-[2,3,5-tri-o-acetyl-6-deoxy-3-c-ethynyl-.beta.-d-allo-hexofuranosyl]uracil (C18H20N2O9)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H]1[C@@]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)(C#C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C18H20N2O9/c1-6-18(29-12(5)23)14(9(2)26-10(3)21)28-16(15(18)27-11(4)22)20-8-7-13(24)19-17(20)25/h1,7-9,14-16H,2-5H3,(H,19,24,25)/t9-,14-,15+,16-,18-/m1/s1

InChIKey

PZJXZNYNLBERKQ-DLACZOMZSA-N

Compound name

[(2R,3R,4R,5R)-4-acetyloxy-5-[(1R)-1-acetyloxyethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-ethynyloxolan-3-yl] acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	409.12416	181.7
[M+Na]+	431.10610	190.6
[M-H]-	407.10960	183.2
[M+NH4]+	426.15070	189.6
[M+K]+	447.08004	189.5
[M+H-H2O]+	391.11414	168.7
[M+HCOO]-	453.11508	191.1
[M+CH3COO]-	467.13073	223.6
[M+Na-2H]-	429.09155	178.2
[M]+	408.11633	182.0
[M]-	408.11743	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.12416

181.7

[M+Na]+

431.10610

190.6

[M-H]-

407.10960

183.2

[M+NH4]+

426.15070

189.6

[M+K]+

447.08004

189.5

[M+H-H2O]+

391.11414

168.7

[M+HCOO]-

453.11508

191.1

[M+CH3COO]-

467.13073

223.6

[M+Na-2H]-

429.09155

178.2

[M]+

408.11633

182.0

[M]-

408.11743

182.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-[2,3,5-tri-o-acetyl-6-deoxy-3-c-ethynyl-.beta.-d-allo-hexofuranosyl]uracil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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